Ni掺杂对Cu团簇结构稳定性的影响.pdf

第30卷 第6期 计 算 物 理 Vo1．30．No．6 2013年 11月 CHINESE JOURNAL OF COMPUTATIONAL PHYSICS Nov．，2013 ArticleID：1001-246X(2013)060·921—10 TheoreticalStudyofNickelDopingin CopperClusters FENGCuiju， MIBinzhou (DepartmentofBasicCourses，NorthChinaInstituteofScienceandTechnology，Beifing 101601，China) Abstract： ConfigurationsandelectronicpropertiesofCu 一 1NiandpureCu (n=3—14)clustersarecalculatedinthe~ameworkof all-electrondensity·functiontheory．ItdemonstratesthatstructureofCu (n=3—14)clustersdoesnotgrowinacompactpatternbut tendstoaplatelet—likeconfiguration．CuNi(n=2—13)clustersgrowinanicosahedralpatternanddopingofoneNiatom increases stabilityofpureCu clusters．Niatom prefersmaximum numbersofneighboringCuatomsandgraduallyfallsinto interioroftheCu framework asnumberofCu atom increases．Itshowsthateven—atom clustershaverelativelyhigherstability．Especially，Cu3Ni，Cu7Ni andCu9Niaremorestable．InNi—dopedcopperclusters，impurityatom exhibitspositivechargeanddonateselectrontocopperatoms． Thepresenceofadopingatom likeNiatom affectschemicalactivityofcopperclustersincludingcorrosion—resistantproperties． Keywords： first-principlescalculations；copper—nickelclusters；lowest-energysturcture CLC number：O641．0561 Documentcode：A 0 Introduction Transition—metalclusters，duetotheiruniquephysicalandchemicalproperties，haveattractedmuchattention in scientificandtechnologicalfields．The detailed knowledge ofatomicstructure ofclustersand dependence of sturctureonsizeisaninterestingissue 一 ．Extensivelystudieshaveshownthatbimetallicsystemspresentbetter physicalandchemicalpropertiesthanpuremetals，suchasselectivity，structure，stability，electronicpropertyand activity 【一 ． Investigation ofstructure and propertiesofcopperclustersisattractive